2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-bromo-7-(ethylamino)cyclohepta-2,4,6-trien-1-one

C19H16BrNO4 — CID 71966528

IUPAC2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-bromo-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
SMILESCCNc1ccc(Br)cc(C(=O)C=Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C19H16BrNO4/c1-2-21-15-6-5-13(20)10-14(19(15)23)16(22)7-3-12-4-8-17-18(9-12)25-11-24-17/h3-10H,2,11H2,1H3,(H,21,23)
InChIKeyWQJHCJRBEYRRKP-UHFFFAOYSA-N
MW402.24 g/mol
LogP3.87
Rot. Bonds5

About 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-bromo-7-(ethylamino)cyclohepta-2,4,6-trien-1-one

2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-bromo-7-(ethylamino)cyclohepta-2,4,6-trien-1-one (PubChem CID 71966528) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-bromo-7-(ethylamino)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-bromo-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
PubChem CID71966528
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-bromo-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
SMILESCCNc1ccc(Br)cc(C(=O)C=Cc2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C19H16BrNO4/c1-2-21-15-6-5-13(20)10-14(19(15)23)16(22)7-3-12-4-8-17-18(9-12)25-11-24-17/h3-10H,2,11H2,1H3,(H,21,23)
InChIKeyWQJHCJRBEYRRKP-UHFFFAOYSA-N
XLogP3.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-hydroxyphenyl)prop-2-en-1-one
CID 70155296
4-bromo-2-[3-(2-bromophenyl)prop-2-enoyl]-7-(ethylamino)cyclohepta-2,4,6-trien-1-one
CID 71966539
1-(6-amino-1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 154605356
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 40521779
(E)-1-(1,3-benzodioxol-5-yl)hept-1-en-3-one
CID 6433760
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405989
3-(1,3-benzodioxol-5-yl)-1-(2-hydroxy-5-methoxyphenyl)prop-2-en-1-one
CID 70154614
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780664
(4-bromo-2-fluorophenyl)methyl (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705052
(3S)-3-[(Z)-4-(1,3-benzodioxol-5-yl)-2-oxobut-3-enyl]-5-bromo-1-ethyl-3-hydroxyindol-2-one
CID 92953111
methyl 2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-methylamino]acetate
CID 43407445

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-bromo-7-(ethylamino)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-bromo-7-(ethylamino)cyclohepta-2,4,6-trien-1-one (CID 71966528) is 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-bromo-7-(ethylamino)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-bromo-7-(ethylamino)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-bromo-7-(ethylamino)cyclohepta-2,4,6-trien-1-one is CCNc1ccc(Br)cc(C(=O)C=Cc2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-bromo-7-(ethylamino)cyclohepta-2,4,6-trien-1-one?
The InChIKey is WQJHCJRBEYRRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-2-21-15-6-5-13(20)10-14(19(15)23)16(22)7-3-12-4-8-17-18(9-12)25-11-24-17/h3-10H,2,11H2,1H3,(H,21,23).
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-bromo-7-(ethylamino)cyclohepta-2,4,6-trien-1-one?
2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-bromo-7-(ethylamino)cyclohepta-2,4,6-trien-1-one has a molecular weight of 402.24 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-4-bromo-7-(ethylamino)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 71966528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).